OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::RestraintForceManager Class Reference

#include <RestraintForceManager.hpp>

Inheritance diagram for OpenMD::RestraintForceManager:
OpenMD::ForceManager OpenMD::ThermoIntegrationForceManager

Public Member Functions

 RestraintForceManager (SimInfo *info)
 
 ~RestraintForceManager ()
 
virtual void init ()
 
virtual void calcForces ()
 
RealType doRestraints (RealType scalingFactor)
 
RealType getUnscaledPotential ()
 
- Public Member Functions inherited from OpenMD::ForceManager
 ForceManager (SimInfo *info)
 
virtual ~ForceManager ()
 
void initialize ()
 

Private Attributes

std::vector< Restraint * > restraints_
 
std::vector< Molecule * > restrainedMols_
 
std::vector< StuntDouble * > restrainedObjs_
 
RealType unscaledPotential_
 
std::vector< std::map< int, Restraint::RealPair > > restInfo_
 
std::string restOutput_
 
RealType currRestTime_
 
RealType restTime_
 
RestWriterrestOut
 
SnapshotcurrSnapshot_
 

Additional Inherited Members

- Protected Member Functions inherited from OpenMD::ForceManager
virtual void setupCutoffs ()
 
virtual void preCalculation ()
 
virtual void shortRangeInteractions ()
 
virtual void longRangeInteractions ()
 
virtual void postCalculation ()
 
- Protected Attributes inherited from OpenMD::ForceManager
bool initialized_
 
bool doParticlePot_
 
bool doElectricField_
 
bool doSitePotential_
 
bool doHeatFlux_
 
bool doLongRangeCorrections_
 
bool usePeriodicBoundaryConditions_
 
SimInfoinfo_
 
ForceFieldforceField_
 
InteractionManagerinteractionMan_
 
ForceDecompositionfDecomp_
 
SwitchingFunctionswitcher_
 
Thermothermo
 
SwitchingFunctionType sft_
 
RealType rCut_
 
RealType rCutSq_
 
RealType rSwitch_
 
CutoffMethod cutoffMethod_
 
set< AtomType * > atomTypes_
 
vector< pair< AtomType *, AtomType * > > interactions_
 
map< Bend *, BendDataSetbendDataSets
 
map< Torsion *, TorsionDataSettorsionDataSets
 
map< Inversion *, InversionDataSetinversionDataSets
 
vector< int > neighborList_
 
vector< int > point_
 
vector< RealType > vdwScale_
 
vector< RealType > electrostaticScale_
 
Mat3x3d stressTensor
 
vector< Perturbation * > perturbations_
 
bool doPotentialSelection_
 
string selectionScript_
 
SelectionManager seleMan_
 
SelectionEvaluator evaluator_
 

Detailed Description

Definition at line 53 of file RestraintForceManager.hpp.

Constructor & Destructor Documentation

◆ RestraintForceManager()

OpenMD::RestraintForceManager::RestraintForceManager ( SimInfo info)

Definition at line 62 of file RestraintForceManager.cpp.

References OpenMD::Molecule::addProperty(), OpenMD::StuntDouble::addProperty(), OpenMD::SelectionManager::beginSelected(), currSnapshot_, errorStruct::errMsg, OpenMD::SelectionEvaluator::evaluate(), OpenMD::SnapshotManager::getCurrentSnapshot(), OpenMD::SimInfo::getFinalConfigFileName(), OpenMD::StuntDouble::getGlobalIntegrableObjectIndex(), OpenMD::SimInfo::getMoleculeByGlobalIndex(), OpenMD::SimInfo::getMolToProc(), OpenMD::SimInfo::getNGlobalMolecules(), OpenMD::Globals::getNRestraintStamps(), OpenMD::getPrefix(), OpenMD::Globals::getRestraintStamps(), OpenMD::SelectionManager::getSelectionCount(), OpenMD::SimInfo::getSimParams(), OpenMD::SimInfo::getSnapshotManager(), OpenMD::ForceManager::info_, errorStruct::isFatal, OpenMD::SelectionEvaluator::loadScriptString(), OpenMD::SelectionManager::nextSelected(), OPENMD_INFO, painCave, OpenMD::Constants::PI, OpenMD::RestReader::readReferenceStructure(), restOut, restOutput_, restrainedMols_, restrainedObjs_, restraints_, restTime_, OpenMD::Restraint::setDisplacementForceConstant(), OpenMD::Restraint::setPrintRestraint(), OpenMD::Restraint::setRestrainedSwingXAngle(), OpenMD::Restraint::setRestrainedSwingYAngle(), OpenMD::Restraint::setRestrainedTwistAngle(), OpenMD::Restraint::setRestraintName(), OpenMD::SelectionManager::setSelectionSet(), OpenMD::Restraint::setSwingXForceConstant(), OpenMD::Restraint::setSwingYForceConstant(), OpenMD::Restraint::setTwistForceConstant(), errorStruct::severity, simError(), and OpenMD::toUpperCopy().

◆ ~RestraintForceManager()

OpenMD::RestraintForceManager::~RestraintForceManager ( )

Definition at line 310 of file RestraintForceManager.cpp.

References restOut.

Member Function Documentation

◆ calcForces()

◆ doRestraints()

◆ getUnscaledPotential()

RealType OpenMD::RestraintForceManager::getUnscaledPotential ( )
inline

◆ init()

void OpenMD::RestraintForceManager::init ( )
virtual

Member Data Documentation

◆ currRestTime_

RealType OpenMD::RestraintForceManager::currRestTime_
private

Definition at line 73 of file RestraintForceManager.hpp.

Referenced by calcForces(), and init().

◆ currSnapshot_

Snapshot* OpenMD::RestraintForceManager::currSnapshot_
private

Definition at line 76 of file RestraintForceManager.hpp.

Referenced by calcForces(), init(), and RestraintForceManager().

◆ restInfo_

std::vector<std::map<int, Restraint::RealPair> > OpenMD::RestraintForceManager::restInfo_
private

Definition at line 71 of file RestraintForceManager.hpp.

Referenced by calcForces(), and doRestraints().

◆ restOut

RestWriter* OpenMD::RestraintForceManager::restOut
private

◆ restOutput_

std::string OpenMD::RestraintForceManager::restOutput_
private

Definition at line 72 of file RestraintForceManager.hpp.

Referenced by RestraintForceManager().

◆ restrainedMols_

std::vector<Molecule*> OpenMD::RestraintForceManager::restrainedMols_
private

Definition at line 67 of file RestraintForceManager.hpp.

Referenced by doRestraints(), and RestraintForceManager().

◆ restrainedObjs_

std::vector<StuntDouble*> OpenMD::RestraintForceManager::restrainedObjs_
private

Definition at line 68 of file RestraintForceManager.hpp.

Referenced by doRestraints(), and RestraintForceManager().

◆ restraints_

std::vector<Restraint*> OpenMD::RestraintForceManager::restraints_
private

Definition at line 66 of file RestraintForceManager.hpp.

Referenced by RestraintForceManager().

◆ restTime_

RealType OpenMD::RestraintForceManager::restTime_
private

Definition at line 74 of file RestraintForceManager.hpp.

Referenced by calcForces(), and RestraintForceManager().

◆ unscaledPotential_

RealType OpenMD::RestraintForceManager::unscaledPotential_
private

Definition at line 69 of file RestraintForceManager.hpp.

Referenced by doRestraints(), and getUnscaledPotential().


The documentation for this class was generated from the following files: